6-(azepan-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 664389
• Molecular Formular: C15H19N7OS
• Molecular Mass: 345.42266
• Monoisotopic Mass: 345.13717926
• SMILES: n1c2c(nc(c1N1CCCCCC1)NC(c1nccs1)C)non2
• Canonical SMILES: CC(c1nccs1)Nc1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C15H19N7OS/c1-10(15-16-6-9-24-15)17-13-14(22-7-4-2-3-5-8-22)19-12-11(18-13)20-23-21-12/h6,9-10H,2-5,7-8H2,1H3,(H,17,18,20)
• InChIKey: SSUAFSFIFNSGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepan-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-(azepan-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-(1-azepanyl)-N-[1-(1,3-thiazol-2-yl)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.882264
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.627632
• LogD (pH = 7.4): 2.627799
• Log P: 2.6278012
• Molar Refractivity: 96.6009 cm^3
• Polarizability: 33.617954 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.48
• LOG S: -4.04
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4